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phenol
Boiling Point: 439,2 [K]
Melting Point: 282,5 [K]
Critical Temp: 677,45 [K]
Critical Pres: 59,26 [Bar]
Critical Vol: 279,5 [cm3/mol]
Gibbs Energy: -32,94 [kJ/mol]
Log P: 1,64
Fenol HO MR: 27,09 [cm3/mol]
Henry's Law: 4,64
Heat of Form: -96,48 [kJ/mol]
tPSA: 20.23
CLogP: 1.475
CMR: 2.8417
pKa : 9.900
BM : 94.1130
pKa : 8.470
BM : 152.1497
Boiling Point: 571,04 [K]
Melting Point: 371,16 [K]
Critical Temp: 756,38 [K]
Critical Pres: 39,21 [Bar]
CH3 Critical Vol: 473,5 [cm3/mol]
Gibbs Energy: -327,68 [kJ/mol]
H2C Log P: 1,8
MR: 44,14 [cm3/mol]
O Henry's Law: 6,71
Nipasol
HO Heat of Form: -487,15 [kJ/mol]
tPSA: 46.53
O CLogP: 2.5136
CMR: 4.4219
pKa : 8.470
BM : 166.1766
Boiling Point: 700,9 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
O Gibbs Energy:
Log P: -0,66
H2N S N MR: 43,69 [cm3/mol]
Sulfanilamid H Henry's Law: 4,9
2
O Heat of Form:
tPSA: 86.18
CLogP: -0.572
CMR: 4.2985
pKa : 10.100
BM : 172.2078
Boiling Point: 932 [K]
Melting Point:
NH2 Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
H3C
Log P: 0,92
O MR: 69,56 [cm3/mol]
Sulfamerazin N Henry's Law: 7,26
S
Heat of Form:
NH O tPSA: 96.91
CLogP: 0.5985
N CMR: 6.8513
pKa :
BM : 264.3080
pKa : 6.480
BM : 250.2812
NH2
Sulfaguanidi Boiling Point: 849,81 [K]
n Melting Point:
Critical Temp:
Critical Pres:
O Critical Vol:
Gibbs Energy:
H2N S Log P: -0,17
C HN O
MR: 53,36 [cm3/mol]
Henry's Law: 4,9
HN Heat of Form:
tPSA: 122.06
CLogP: -1.242
CMR: 5.3223
pKa :
BM : 214.2482
Boiling Point: 1004,7 [K]
NH2 Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 0,88
O MR: 79,3 [cm3/mol]
N S
Henry's Law: 8,31
Sulfadoksin
Heat of Form:
N NH O tPSA: 115.37
CLogP: 1.23125
CMR: 7.6213
H3CO OCH3
pKa :
BM : 310.3337
NAMA STRUKTUR FISIKOKIMIA
Boiling Point: 811,4 [K]
Melting Point: 607,57 [K]
Critical Temp: 1038,47 [K]
Critical Pres: 38,01 [Bar]
Critical Vol: 693,5 [cm3/mol]
O Gibbs Energy: 123,44 [kJ/mol]
Log P: 1,41
MR: 58,64 [cm3/mol]
HN Henry's Law: 16,29
Fenobarbital
Heat of Form: -131,45 [kJ/mol]
tPSA: 75.27
N CLogP: 1.365
O H O CMR: 6.1385
pKa : 7.360
BM : 232.2390
CH3
CH3
Asam Mefenamat
N
H
C
O OH
************************************************************************
Data from database
************************************************************************
<Name of molecule>
N-Phenylanthranilic acid,2',3'-dimethyl
<Molecular formula>
C15 H15 N O2
<Molecular weight>
241.2896
<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)
AT PH = 2.0
2.000
<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)
2.370
<Reference>
TERADA,H.,MURAOKA,S.,FUJITA,T.,J.MED.CHEM.,17,330(1974)
2.050
<Reference>
MENASSE,R.,ET.AL.,SCAND.J.RHEUMAT.,SUPPL.22,5(1978)
4.300
<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)
PH = 4.50
5.370
<Reference>
TERADA,H.,MURAOKA,S.,FUJITA,T.,J.MED.CHEM.,17,330(1974)
<pKa>
4.200
<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)
PH = 4.50
5.800
<Reference>
TERADA,H.,MURAOKA,S.,MOL.PHARMACOL.,8,95(1971)
4.330
<Reference>
TERADA,H.,MURAOKA,S.,FUJITA,T.,J.MED.CHEM.,17,330(1974)
<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)
AT PH = 2.0
4.200
<Reference>
MENASSE,R.,ET.AL.,SCAND.J.RHEUMAT.,SUPPL.22,5(1978)
4.200
<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)
************************************************************************
Estimation of logarithm of Partition Coefficient [n-Octanol/Water] Log(p)
************************************************************************
Log(p)........: 4.03
St..deviation.: 0.47
by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).
Log(p)........: 3.93
St..deviation.: 0.49
by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).
************************************************************************
Estimation of Molar Refractivity
************************************************************************
************************************************************************
Estimation of Henry's Constant (H)
************************************************************************
************************************************************************
Estimation of the Boiling and Freezing points.
************************************************************************
************************************************************************
Estimation of the Critical properties.
************************************************************************
************************************************************************
Estimation of the Thermodynamics properties
************************************************************************
pKa : 7.930
BM : 285.3428
O
OCOCH3
O
COOH O
HO
OH
OH
HN
NHCOCH3
O
Parasetamol p-Hydroxyacetanilide
OH
H2C HO
C O O
CH3
HO HO
CH3 H
H H
O O
Hidrokortison Corticosterone
NH2
O
(S)
H2N CH C OH H
HOOC
CH3
CH3
alanin (S)-alanin
Br
H2 H H2
(R)
OH C C C CH3
C2H5
CH2OH
H
Br
2-bromobutanol (R)-2-bromobutanol
OH
OH
H2
CH C (R)
H
H3C C CH3 H3C
H2 C3H7
(R)-2-Pentanol
2-Pentanol
Cl
H
C H
H3C (S)
C HOOC
Cl CH3
H
O
(S)-2-kloropropanal
2- kloropropanal