UAS PRAKTIKUM KIMIA ORGANIK

MODUL 1
Nama : Rifqi Haikal
Kelas : A

1. a.
2-(chloromethyl)oxirane

Chemical Formula: C3H5ClO Boiling Point: 339,36 [K]

Exact Mass: 92,00 Melting Point: 197,5 [K]
Molecular Weight: 92,52 Critical Temp: 582,03 [K]
m/z: 92.00 (100.0%), 94.00 (32.0%), Critical Pres: 49,45 [Bar]
93.01 (3.2%), 95.00 (1.0%) Critical Vol: 230,5 [cm3/mol]
Elemental Analysis: C, 38.95; H, Gibbs Energy: -62,92 [kJ/mol]
5.45; Cl, 38.32; O, 17.29 Log P: 0,53
Stretch: 8.7734 MR: 20,1 [cm3/mol]
Bend: 72.9804 Henry's Law: 2,64
Stretch-Bend: -1.6704 Heat of Form: -180,19 [kJ/mol]
Torsion: 6.7440 tPSA: 12.53
Non-1,4 VDW: -0.2085 CLogP: 0.46
1,4 VDW: 1.5872 CMR: 2.0359
Dipole/Dipole: 0.5062 LogS: -0.6195
Total Energy: 88.7122 pKa: N/A
kcal/mol

b.
2-acetyloxybenzoic acid
 Chemical Formula: C9H8O4 Boiling Point: 640,91 [K]
Exact Mass: 180,04 Melting Point: 432,56 [K]
Molecular Weight: 180,16 Critical Temp: 797,61 [K]
m/z: 180.04 (100.0%), 181.05 (9.7%) Critical Pres: 35,77 [Bar]
Elemental Analysis: C, 60.00; H, 4.48; Critical Vol: 481,5 [cm3/mol]
O, 35.52 Gibbs Energy: -526,6 [kJ/mol]
Stretch: 1.3165 Log P: 1,18
Bend: 4.9327 MR: 43,29 [cm3/mol]
Stretch-Bend: 0.0915 Henry's Law: 7,27
Torsion: -7.5850 Heat of Form: -671,58 [kJ/mol]
Non-1,4 VDW: 0.5007 tPSA: 63.6
1,4 VDW: 9.7043 CLogP: 1.0235
Dipole/Dipole: 5.5443 CMR: 4.4576
Total Energy: 14.5050 kcal/mol LogS: -1.724
pKa: 3.264

c.
Diaceton Alkohol

Chemical Formula: C6H12O2 Boiling Point: 479,7 [K]

Exact Mass: 116,08 Melting Point: 270,05 [K]
Molecular Weight: 116,16 Critical Temp: 600,88 [K]
m/z: 116.08 (100.0%), 117.09 (6.5%) Critical Pres: 38,1 [Bar]
Elemental Analysis: C, 62.04; H, Critical Vol: 385,5 [cm3/mol]
10.41; O, 27.55 Gibbs Energy: -263,26 [kJ/mol]
Stretch: 0.4723 Log P: 0,33
Bend: 1.4893 MR: 31,36 [cm3/mol]
Stretch-Bend: 0.1458 Henry's Law:
Torsion: 0.7792 Heat of Form: -440,73 [kJ/mol]
Non-1,4 VDW: -3.0614 tPSA: 37.3
1,4 VDW: 3.7993 CLogP: -0.0532002
 Dipole/Dipole: -5.2351 CMR: 3.149
Total Energy: -1.6106 kcal/mol LogS: -0.1119
pKa: 13.918

d.
prop-1-en-2-ylbenzene

Chemical Formula: C9H10 Boiling Point: 428,76 [K]

Exact Mass: 118,08 Melting Point: 201,39 [K]
Molecular Weight: 118,18 Critical Temp: 655,59 [K]
m/z: 118.08 (100.0%), 119.08 (9.7%) Critical Pres: 34,44 [Bar]
Elemental Analysis: C, 91.47; H, 8.53 Critical Vol: 413,5 [cm3/mol]
Stretch: 1.0433 Gibbs Energy: 216,6 [kJ/mol]
Bend: 3.6374 Log P: 2,84
Stretch-Bend: 0.0685 MR: 40,06 [cm3/mol]
Torsion: -10.6800 Henry's Law: 0,75
Non-1,4 VDW: 3.2995 Heat of Form: 123,08 [kJ/mol]
1,4 VDW: 8.5439
Total Energy: 5.9126 kcal/mol

e.
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

Chemical Formula: C8H10N4O2 Boiling Point: -

Exact Mass: 194,08 Melting Point: -
Molecular Weight: 194,19 Critical Temp: -
m/z: 194.08 (100.0%), 195.08 (8.7%), Critical Pres: -
 195.08 (1.5%) Critical Vol: -
Elemental Analysis: C, 49.48; H, 5.19; Gibbs Energy: -
N, 28.85; O, 16.48 Log P: -0,8
Stretch: 0.8569 MR: 49,17 [cm3/mol]
Bend: 22.3565 Henry's Law: 6,8
Stretch-Bend: -0.0955 Heat of Form:
Torsion: 1.9141 tPSA: 56.22
Non-1,4 VDW: 0.3609 CLogP: -0.0403
1,4 VDW: 9.2117 CMR: 4.9904
Dipole/Dipole: -12.1212 LogS: -1.084
Total Energy: 22.4833 kcal/mol pKa: N/A

f.
1,3,5-triazine-2,4-diamine

Chemical Formula: C3H5N5 Boiling Point: 635,28 [K]

Exact Mass: 111,05 Melting Point: 543,15 [K]
Molecular Weight: 111,11 Critical Temp: 810,63 [K]
m/z: 111.05 (100.0%), 112.06 (3.2%), Critical Pres: 86,86 [Bar]
112.05 (1.1%) Critical Vol: 300,5 [cm3/mol]
Elemental Analysis: C, 32.43; H, 4.54; Gibbs Energy: 441,21 [kJ/mol]
N, 63.03 Log P: -0,34
Stretch: 0.2975 MR: 32,28 [cm3/mol]
Bend: 1.9914 Henry's Law: 11,21
Stretch-Bend: -0.0391 Heat of Form: 285,76 [kJ/mol]
Torsion: 0.0000 tPSA: 89.12
Non-1,4 VDW: -0.9205 CLogP: -1.059
1,4 VDW: 7.4983 CMR: 2.7927
Dipole/Dipole: -0.8596 LogS: 0.00833
Total Energy: 7.9681 kcal/mol pKa: N/A

Urutan berdasarkan senyawa yang paling stabil (energi minimum) yaitu:

1. Diaceton Alkohol ( 3,7993 kcal/mol)
2. prop-1-en-2-ylbenzene ( 5,9126 kcal/mol)
 3. 1,3,5-triazine-2,4-diamine ( 7,9681 kcal/mol)
4. 2-acetyloxybenzoic acid ( 14,5050 kcal/mol)
5. 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione ( 22,4833 kcal/mol)
6. 2-(chloromethyl)oxirane ( 88,7122 kcal/mol)

Soal bonus :
1.
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methyltetrahydrofuran-3,4-diol

Chemical Formula: C6H12O4 Boiling Point: 641,64 [K]

Exact Mass: 148,07
Molecular Weight: 148,16
m/z: 148.07 (100.0%), 149.08 (6.5%)
Elemental Analysis: C, 48.64; H, 8.16;
O, 43.19
Melting Point: 364,09 [K]
Critical Temp: 724,21 [K]
Critical Pres: 47,83 [Bar]
Critical Vol: 387,5 [cm3/mol]
Gibbs Energy: -483,52 [kJ/mol]
Log P: -1,45
MR: 33,78 [cm3/mol]
Henry's Law: 15,53
Heat of Form: -756,4 [kJ/mol]
tPSA: 69.92
CLogP: -0.7491
CMR: 3.3952
LogS: 0.6087
pKa: 15.956, 18.095, 13.399

2.