Topic 1: Formulae, equations and amount of substance

Atoms, elements and molecules

What is an element?

- A substance that contains atoms of only one type or chemically the simplest
substances, so they cannot be broken down using chemical reactions

- Isotopes: The same element have the same number of protons and electrons, but
different numbers of neutrons

What is an atom?

- The smallest part of an element that has the properties of that element that has the
properties of that element

- Atoms contain smaller particles (protons, neutrons and electrons)

What is a molecule?

- Molecule is a particle made of two or more atoms bonded together

- Molecule contains atoms of the same element, then the result is a molecule of an
element (e.g: H2 contains 2 atoms of hydrogen)

- Molecule contains atoms of 2 or more different elements, then the result is a

molecule of a compound (e.g: H2O contains 2 atoms of hydrogen and 1 oxygen)

What is a compound?

- Compound is a substance containing atoms of different elements combined together

What is an ion?

- Ion is a species consisting of 1 or more atoms joined together and having a positive
or negative charge.

- Positive ion  cation Negative ionanion

Other terms:

1. Monatomic: elements that are made up of single atoms (e.g: He)

2. Diatomic: elements and compounds made up of 2 atoms joined together (e.g: O 2)
3. Polyatomic: elements and compounds made up of several atoms joined together
(e.g: P4)
Equation and reaction types

Writing chemical equations

Writing formula:
1. Writing formula for names
- Oxygen = O2 (not O)
- Hydrogen = H2 (not H)
- Iron (II) sulfate = FeSO4
- Iron (III) oxide = Fe2O3
- Calcium carbonate = CaCO3

2. Writing an equation from a description

- Carbon dioxide reacts with calcium hydroxide, calcium carbonate and water are
formed (CO2 + Ca(OH)2  CaCO3 + H2O)

3. Using coefficients to balance the equation

4. Using state symbols

State Symbol
Solid (s)
Liquid (l)
Gas (g)
Aqueous (dissolved in water) (aq)

Ionic equations

- They show any atoms and molecules involved, but only the ions that react together,
not the spectator ions (ion that is there before and after the reaction, not involved in
the reaction)

- Method for simplifying equations:

1. Start with the full equation for the reaction

2. Replace the formulae of ionic compounds by their separate ions
3. Delete any ions that appear identical
 Ionic half-equation: for reactions involving oxidation and reduction, usually show what
happens to only one reactant, e.g: 2H+(aq) + 2e-  H2(g)

Typical reactions of acids

Acids with metals

- General equation: Metal + Acid  Salt + Hydrogen

- Bubbles of hydrogen gas form, if the salt formed is soluble, then a solution forms
- Example:
Mg +2HCl  MgCl2 + H2
Mg(s) + 2H+(aq)  Mg2+(aq) + H2(g)
- The reactions may appear to be examples of neutralization reactions because the H+
ions are removed from the solution when they react with the metal
- H+ ions gain electrons from the metal and are converted to H2(g)  H+ ions are
reduced, not neutralized

Acids with metal oxides and insoluble metal hydroxides

- General equation: Metal oxide/hydroxide + Acid  Salt + Water

- Observation: Formation of a solution
- Example:
CuO +H2SO4  CuSO4 + H2O
CuO(s) + 2H+(aq)  Cu2+(aq) + H2O(l)
- Classified as neutralization because H+ ions react with O2- or OH- ions
- Not redox reaction because there is no change in the oxidation number of any of the
species.

Acids with alkalis

- General equation: Alkali + Acid  Salt + Water

- No visible changes during reactions, a temperature rise can be noted.
- Alkalis: Metal hydroxides that dissolve in water
- Example:
NaOH + H2PO4  NaH2PO4 + H2O
H+(aq) + OH-(aq)  H2O(l)
- Classified as neutralization because H+ ions react with OH- ions
 - Not redox reaction because there is no change in the oxidation number of any of the
species.

Acids with carbonates

- General equation: Metal carbonate + Acid  Salt + Water + Carbon dioxide

- Observation: Bubble of carbon dioxide gas form
- Example:
- Li2CO3 + 2HCl  2LiCl + H2O + CO2
- Classified as neutralization because H+ ions react with CO32- ions
- Not redox reaction because there is no change in the oxidation number of any of the
species.
Acids with hydrogen carbonates

- General equation: Hydrogen carbonate + Acid  Salt + Water + Carbon dioxide

- Hydrogen carbonates are compounds containing the hydrogen carbonate ion (HCO 3-)
- Example: Reaction between baking soda and the acid in lemon juice:
- 3 NaHCO3 + 2 citric acid (C6H8O7) 2 sodium citrate (Na3C6H5O7) + 3 H2O + 3 CO2
- A suitable test for the presence of carbonate or hydrogen carbonate ions in a solid or
solution is to add an aqueous acid and to test the gas produced with limewater

Displacement reactions

What is a displacement reaction?

- Reaction in which one element replaces another element (less reactive) in a
compound
- Example: Mg(s) +CuSO4 (aq)  Cu(s) + MgSO4(aq)
- Involve one metal reacting with the compound of a metal
- Produce a metal and a different metal compound
- Redox reaction
- Metal element on the reactants side has taken the place of the metal in the metal
compound on the reactant side.

Metal displacement reactions in aqueous solution

When magnesium metal is added to Copper (II) sulfate solution, the blue color of the
solution becomes paler. If an excess of magnesium is added, the solution becomes colorless
as the magnesium sulfate forms. The magnesium changes in appearance from silvery to
brown as copper forms on it

Metal displacement reaction in the solid state

This is a redox reaction. Electrons transferred from the Aluminium atoms to iron (III) ions, so
Al atoms are oxidized (- electrons) and iron (III) ions are reduced (+ electrons)

Displacement reactions involving Halogens

This is a redox reaction. Electrons transferred from the bromide ions to chlorine, so bromide
ions are oxidized (- electrons) and chlorine is reduced (+ electrons)

Precipitation reactions

What is precipitation reaction?

- Reaction in which an insoluble solid is formed when 2 solutions are mixed

Chemical Tests & Work out equations

1. Carbon dioxide
Ca(OH)2(aq) + CO2(g)  CaCO3(s) + H2O(l)
When carbon dioxide gas is bubbled through calcium hydroxide solution (limewater), a
white precipitate of calcium carbonate forms. (limewater going milky or cloudy)

2. Sulfates
NaxSO4(aq) + BaCl2(aq)  BaSO4(s) + 2NaCl(aq)
The presence of sulfate ions in solution can be shown by the addition of barium ions. The
white precipitate that forms is barium sulfate.

3. Halides
NaCl(aq) + AgNO3(aq)  AgCl(s) + NaNO3(aq)
Cl-(aq) + Ag+(aq)  AgCl(s)
The presence of halide ions in solution can be shown by the addition of sliver ions. The
white precipitate that forms is silver halides.

Energy
Comparing masses of substances

1. Relative atomic mass (Ar) no units

- Ar = mean mass of an atom of an element / (1/12) of the mass of an atom of 12C
- Used for atoms of elements

2. Relative molecular mass (Mr) no units

- Used for molecules of both elements and compounds (sum of …)
 - From period table

3. Relative formula mass (Mr) no units

- Includes both molecules and ions (sum of …)

4. Molar mass (M)

- The mass per mole of any substance (molecular or ionic)
- Units: g mol-1
- Formula: n = m/M  amount (mol) = mass (g) / molar mass (M)

5. The Avogadro constant (L)

- Number of particles in 1 mole of any substances
- 6.02 x 1023 mol-1
- Calculation examples:
Calculate the number of particles in a given mass of a substance

Calculate the mass of a given number of particles of a substance

Calculations involving moles

Definition of a mole
- A mole is the amount of substance that contains the same number of particles as the
number of carbon atoms in exactly 12g of the 12C isotope
- The equation for calculating moles:
Amount of substance (moles) = mass (g) / molar mass (M)

Examples:
 1. The amount of O in 9.4g of oxygen atoms
 9.4 / 16 = 0.59 mol
2. What is the mass of 0.263 mol of hydrogen iodide (HI)?
 m = n x M = 0.263 x 127.9 = 33.6g
3. A sample of 0.284 mol of a substance has a mass of 17.8g. What is the molar mass of
the substance?
 M = m / n = 17.8 / 0.284 = 62.7 g mol-1

Calculations using reacting masses

Introduction:
We can make predictions about the masses of reactants, which are needed to form a
specified mass or amount of product.

Consider the equation used in the manufacture of ammonia

N2 + 3H2  2NH3
This statement can be made about the amounts / masses involved:
- 1 mol of N2 reacts with 3 mol of H2 to form 2 mol of NH3
- 28.0g of N2 reacts with 6.0g of H2 to form 34.0g of NH3

Calculating reacting masses from equations:

The equation for a reaction is:
SO3 + H2O  H2SO4
What mass of sulfur trioxide is needed to form 75.0g of sulfuric acid?

Step 1: Calculate the Molar mass of all substances you are told about and asked about
 M(SO3) = 80.1 g mol-1 and M(H2SO4) = 98.1 g mol-1
Step 2: Calculate the amount of sulfuric acid
 n = m / M = 75.0 / 98.1 – 0.765 mol
Step 3: use the reaction ratio in the equation to work out the amount of sulfur trioxide
needed.
 As the ratio = 1:1, so n(SO3) = 0.765 mol
Step 4: Calculate the mass of sulfur trioxide
 m = n x M =0.765 x 80.1 = 61.2g

Working out formulae and equations from reacting masses

A 16.7g sample of a hydrate of sodium carbonate (Na 2CO3 ‧10H2O) is heated at a constant
temperature for a specified time until the reaction is complete. A mass of 3.15g of water is
obtained. What is the equation for the reaction occurring?

Step 1: Calculate the molar masses of the relevant substances

 M(Na2CO3 ‧10H2O) = 286.1 g mol-1
 M(H2O) = 18.0g mol-1
Step 2: Calculate the amounts of these substances
 Na2CO3 ‧10H2O: n = m / M = 16.7 / 286.1 = 0.0584 mol
  Water: n = m / M = 3.15 / 18.0 = 0.175 mol
Step 3: Use these amount to calculate the simplest whole-number ratio of these substances
 Na2CO3 ‧10H2O : H2O = 0.0584 : 0.175 = 1 : 3
Step 4: Use the ratio to work out the equation for the reaction
 Na2CO3 ‧10H2O  Na2CO3 ‧7H2O + 3H2O

 Hydrate: compound containing water of crystallization

The yield of a reaction

Reasons why the mass of a reaction product may be less than the maximum possible:
1. The reaction is reversible and so may not be complete
2. There are side reactions that lead to other products that are not wanted
3. The product may need to be purified, which may result in loss of product

Theoretical yield
Theoretical yield is the maximum possible mass of a product in a reaction, assuming
complete reaction and no losses. We calculate the theoretical yield using the equation for
the reaction

Copper (II) carbonate is decomposed to obtain copper (II) oxide. The equation is:
CuCO3  CuO + CO2
What is the theoretical yield of copper (II) oxide obtainable from 5.78g of copper (II)
carbonate?
Step 1: Calculate the amount of starting material
 n(CuCO3) = 5.78 / 123.5 = 0.0468 mol
Step 2: Use the reacting ratio to calculate the amount of desired product
 n(CuO) = 0.0468 mol
Step 3: Calculate the mass of desired product
 m = 0.0468 x 79.5 = 3.72g

Actual yield
This is the actual mass obtained by weighting the product obtained, not by calculation.

Percentage yield
Percentage yield is calculated using the equation:

Actual yield x 100 / theoretical yield = % yield

A manufacturer uses this reaction to obtain methanol from carbon monoxide and hydrogen
CO + 2H2  CH3OH
The manufacturer obtains 4.07 tonnes of methanol starting from 4.32 tonnes of carbon
monoxide. What is the % yield?

Step 1: Calculate the theoretical yield

 n(CO) = 4.32 x 106 / 28.0 = 1.54 x 105 mol
  Ratio = 1:1, so n(CH3OH) = 1.54 x 105 mol
 m = 1.54 x 105 x 32.0 = 4.94 x 106 mol
Step 2: Calculate the % yield
 % yield = (4.07 x 106 x 100) / (4.94 x 106) = 82.4%

Atom economy

Consideration when assessing the suitability of an industrial process:

1. % yield
2. The availability or scarcity of non-renewable raw materials
3. The cost of raw materials
4. The quantity of energy needed

How atom economy works?

Process 1: Ca3(PO4)2 + 3H2SO4  2H3PO4 + 3CaSO4

Process 2: P4 + 5O2 + 6H2O  4H3PO4

Process 2 has higher atom economy because process 2 end up in the desired product but in
process 1, many of the atoms end up in a second, unwanted product

Barry trost

Atom economy = (Molar mass of the desired product / sum of the molar masses of all
product) x 100%

In Process 1: atom economy = ((98.0 x 2)/ (98.0 x 2) + (136.2 x 3)) x 100 = 32.4%

So, less than one-third of the mass of the starting materials ends up in the desired product,
which does not look good if the CaSO4 is a waste product that has to be disposed of. Even if
the % yield of Process 1 was as high as 100%, the atom economy is still only 32,4%

Reaction types and atom economy

We can make some generalizations about certain types of reaction
1. Addition reactions have 100% atom economy
2. Elimination and substitution reactions have lower atom economies
3. Multistep reactions may have lower the atom economies
Empirical formula

An empirical formula shows the smallest whole number ratio of the atoms of each element
in a compound

Calculating Empirical Formulae

Steps:
1. Divide the mass or percentage composition by mass, of each element by its relative
atomic mass
2. If necessary, divide the answers from this step by the smallest of the numbers
3. This gives numbers that should be in an obvious whole number ratio
4. These whole numbers are used to write the empirical formula

Tips:
1. The numbers may not be in an exact ratio because of experimental error, but you
should be able to decide what the nearest whole-number ratio is.
2. Use at least 2 significant figures in the calculation (preferably 3)
3. To organize the calculation using a table

Calculation using masses

Mass of copper oxide = 4.28g

Mass of copper = 3.43g
Mass of oxygen removed is 4.28 – 3.43 = 0.85g

Cu O
Mass of element / g 3.43 0.85
Relative atomic mass 63.5 16.0
Division by Ar 0.0540 0.0531
Ratio 1 1

Here, the ratio is 1:1, so the empirical formula is CuO

Calculation using percentage composition by mass

C = 38.4% H = 4.8% Cl = 56.8%

C H Cl
% of element 38.4 4.8 56.8
Relative atomic mass 12.0 1.0 35.5
Division by Ar 3.2 4.8 1.6
ratio 2 3 1

So, the empirical formula is C2H3Cl

Calculation when the oxygen value is not provided

A compound has the percentage composition by mass Na = 29.1%, S = 40.5%, with the
remainder being oxygen

The% of oxygen = 100 – 29.1 - 40.5 = 30.4%

Na S O
% of element 29.1 40.5 30.4
Relative atomic mass 23.0 32.1 16.0
Division by Ar 1.27 1.26 1.90
Division by the smallest 1 1 1.5
ratio 2 2 3

So, the empirical formula is Na2S2O3

Calculation using combustion analysis

A 1.87g sample of an organic compound was completely burned, forming 2.65g of carbon
dioxide and 1.63g of water

Steps:

1. Calculate the masses of carbon and hydrogen in the carbon dioxide and water
- The relative molecular mass of carbon dioxide is 44.0 but, because the relative
atomic mass of carbon is 12.0, the proportion of carbon in carbon dioxide is always
12.0 / 44.0
- Similarity, the proportion of hydrogen in water is always (2 x 1.0) / 18.0

2. All the carbon in the carbon dioxide comes from the carbon in the organic
compound. Similarly, all of the hydrogen in the water comes from the hydrogen in
the organic compound
- Mass of carbon = (2.65 x 12.0) / 44.0 = 0.723g
- Mass of hydrogen = (1.63 x 2.0) / 18.0 = 0.181g
- These 2 masses add up to 0.904g

3. The original mass of the organic compound was 1.87g, so the difference must be the
mass of oxygen present in the organic compound.
- The mass of oxygen = 1.87 – 0.904 = 0.966g
 4. Table

C H O
Mass of element /g 0.723 0.181 0.966
Relative atomic mass 12.0 1.0 16.0
Division by Ar 0.0603 0.181 0.0604
ratio 1 3 1
So, the empirical formula is CH3O

Molecular formulae

Molecular formula: shows the actual numbers of the atoms of each element in the
compound.

- To determine the molecular formula of a compound, you need to know

1. The empirical formula
2. The relative formula mass

Calculating molecular formulae

The ideal gas equation pV = nRT

- The ideal gas equation pV = nRT can be used for gases to find the amount of a
substance in moles.
- If the mass of the substance is also known, then the molar mass of the substance can
be calculated.
- The expression can also be rearranged to calculate a value of p, V or T.

SI units

- The SI units you should use are:

1. P = pressure in pascals (Pa)
2. V = volume in cubic meters (m3)
3. T = temperature in kelvin (K)
4. n = amount of substances in moles (mol)
5. R = the gas constant = 8.31 J mol-1 K-1

Conversion How to do it
kPa  Pa Multiply by 10
cm3  m3 Divide by 106
dm3  m3 Divide by 103
o
CK Add 273
Calculations with solutions and gases

Molar volume calculation

Molar volume: the volume of gas that contains one mole of that gas

- The molar volume is approximately the same for all gasses

- But its value varies with temperature and pressure
- The value most often used is for gases at r.t.p (Room temperature is 298K and
standard pressure varies, but is often quoted as 1.01 x 105 Pa.
- The value of molar volume (Vm) is usually quoted as 24 dm3 mol-1 or 24000 cm3 mol -1

Calculations involving gases and solids or liquids

Step 1: Calculate the amount in moles from either the mass or the volume, depending on
which one is given

Step 2: Use the relevant reaction ratio in the equation to calculate the amount of the other
substance

Step 3: Convert this amount to a mass or a volume, depending on what the question asks
Concentrations of solutions

Calculations using mass concentration

If you know the mass of a solute that you dissolve in a solvent, and the volume of the
solution formed, then it is straightforward to calculate the mass concentration

- Solute = a substance that is dissolved

- Solvent = a substance that dissolves a solute
- Solution = a solute dissolved in a solution
- Mass concentration = the mass (g) of the solute divided by the volume of the
solution

Mass concentration (g dm-3) = mass of solute (g) / volume of solution (dm3)

Calculation using molar concentration

- The unit of molar concentration are mol dm-3

- The molar concentration: the amount (mol) if the solute divided by the volume of
the solution
- Often denoted by using square brackets
- The symbol c is sometimes used to represent molar concentration
- Amount = mass / molar mass (n = m / M)
- Molar concentration = amount / volume (c = n / V)
Calculations from equations using concentration and mass

Concentration in ppm

Calculation for solutions in ppm

- A concentration of 1ppm means 1g in 1000000g or 1mg in 1000000mg

- Concentration (ppm) = mass of solute x 1000000 / mass of solvent
- The mass can be in any units, but they must be the same units
Calculation for gases in ppm

- Concentration (ppm) = volume of gas x 1000000 / volume of air